4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione

C19H18F3N3O4 — CID 18619749

IUPAC4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
SMILESCn1[nH]c(=O)c2c1NC1=C(C(=O)C(C)(C)OC1)C2c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3O4/c1-18(2)15(26)13-11(8-28-18)23-16-14(17(27)24-25(16)3)12(13)9-4-6-10(7-5-9)29-19(20,21)22/h4-7,12,23H,8H2,1-3H3,(H,24,27)
InChIKeyXIQCPIRLMHFFNA-UHFFFAOYSA-N
MW409.36 g/mol
LogP2.80
Rot. Bonds2

About 4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione

4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione (PubChem CID 18619749) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is 4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione.

Molecular Properties

Compound Name4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
PubChem CID18619749
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione
SMILESCn1[nH]c(=O)c2c1NC1=C(C(=O)C(C)(C)OC1)C2c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3O4/c1-18(2)15(26)13-11(8-28-18)23-16-14(17(27)24-25(16)3)12(13)9-4-6-10(7-5-9)29-19(20,21)22/h4-7,12,23H,8H2,1-3H3,(H,24,27)
InChIKeyXIQCPIRLMHFFNA-UHFFFAOYSA-N
XLogP2.80
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The IUPAC name of 4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione (CID 18619749) is 4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione.
What is the SMILES notation for 4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The canonical SMILES for 4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione is Cn1[nH]c(=O)c2c1NC1=C(C(=O)C(C)(C)OC1)C2c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
The InChIKey is XIQCPIRLMHFFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-18(2)15(26)13-11(8-28-18)23-16-14(17(27)24-25(16)3)12(13)9-4-6-10(7-5-9)29-19(20,21)22/h4-7,12,23H,8H2,1-3H3,(H,24,27).
What are the key properties of 4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione?
4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione has a molecular weight of 409.36 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,11-trimethyl-8-[4-(trifluoromethoxy)phenyl]-12-oxa-2,4,5-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene-6,10-dione is sourced from PubChem (CID 18619749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).